2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

C20H21N5O2S — CID 92638579

About 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (PubChem CID 92638579) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
• PubChem CID: 92638579
• Molecular Formula: C20H21N5O2S
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.14
• IUPAC Name: 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
• SMILES: NC(=O)CCN1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1
• InChI: InChI=1S/C20H21N5O2S/c21-18(26)6-9-25-8-5-13(12-25)17-11-15(14-3-1-2-4-16(14)23-17)19(27)24-20-22-7-10-28-20/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,21,26)(H,22,24,27)/t13-/m0/s1
• InChIKey: LVSDMSMEYUQQJF-ZDUSSCGKSA-N
• XLogP: 2.61
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

The IUPAC name of 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (CID 92638579) is 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

What is the SMILES notation for 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

The canonical SMILES for 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is NC(=O)CCN1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1.

What is the InChIKey of 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

The InChIKey is LVSDMSMEYUQQJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O2S/c21-18(26)6-9-25-8-5-13(12-25)17-11-15(14-3-1-2-4-16(14)23-17)19(27)24-20-22-7-10-28-20/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,21,26)(H,22,24,27)/t13-/m0/s1.

What are the key properties of 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?

2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(3-amino-3-oxopropyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 92638579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).